Information card for entry 4067413

Structure parameters

• Formula: C14 H14 Cl2 Zr
• Calculated formula: C14 H14 Cl2 Zr
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Zr]16782345([c]2([cH]8[cH]7[cH]6[cH]12)C=C)(Cl)Cl)C=C
• Title of publication: Functional Group Chemistry at the Group 4 Bent Metallocene Framework: [2+2] Cycloaddition of the Parent Bis(vinyl-Cp/vinyl-Ind)ZrCl2Systems
• Authors of publication: Greger, Ingo; Kehr, Gerald; Fröhlich, Roland; Erker, Gerhard
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 4
• Pages of publication: 860
• a: 14.576 ± 0.0004 Å
• b: 6.6746 ± 0.0002 Å
• c: 14.2549 ± 0.0004 Å
• α: 90°
• β: 102.03 ± 0.001°
• γ: 90°
• Cell volume: 1356.39 ± 0.07 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0268
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections included in the refinement: 0.0642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No